1-(1H-indol-3-yl)-2-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone

C13H12N4OS2 — CID 17454441

IUPAC1-(1H-indol-3-yl)-2-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
SMILESCNc1nnc(SCC(=O)c2c[nH]c3ccccc23)s1
InChIInChI=1S/C13H12N4OS2/c1-14-12-16-17-13(20-12)19-7-11(18)9-6-15-10-5-3-2-4-8(9)10/h2-6,15H,7H2,1H3,(H,14,16)
InChIKeyLCTNEYMJWDTRIK-UHFFFAOYSA-N
MW304.40 g/mol
LogP3.04
Rot. Bonds5

About 1-(1H-indol-3-yl)-2-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone

1-(1H-indol-3-yl)-2-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone (PubChem CID 17454441) has the molecular formula C13H12N4OS2 and a molecular weight of 304.40 g/mol. Its IUPAC name is 1-(1H-indol-3-yl)-2-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-(1H-indol-3-yl)-2-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
PubChem CID17454441
Molecular FormulaC13H12N4OS2
Molecular Weight304.40 g/mol
Exact Mass304.05
IUPAC Name1-(1H-indol-3-yl)-2-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
SMILESCNc1nnc(SCC(=O)c2c[nH]c3ccccc23)s1
InChIInChI=1S/C13H12N4OS2/c1-14-12-16-17-13(20-12)19-7-11(18)9-6-15-10-5-3-2-4-8(9)10/h2-6,15H,7H2,1H3,(H,14,16)
InChIKeyLCTNEYMJWDTRIK-UHFFFAOYSA-N
XLogP3.04
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.40
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-(1H-indol-3-yl)-2-[[5-(2-methylpropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 27987869
2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(1H-indol-3-yl)ethanone
CID 2531393
1-(1H-indol-3-yl)-2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 4006315
1-(1H-indol-3-yl)-2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 4809834
2-[[5-(4-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(1H-indol-3-yl)ethanone
CID 9362803
N-cyclopropyl-N-[5-[2-(1H-indol-3-yl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]propanamide
CID 9208679
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(1H-indol-3-yl)ethanone
CID 17393627
2-[[5-[(2R)-1-(1H-indol-3-yl)-1-oxopropan-2-yl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 7883474
1-(1H-indol-3-yl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 2547336
N-[2-(1H-indol-3-yl)ethyl]-2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 18201364
2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(1H-indol-3-yl)propan-1-one
CID 46639790
2-[[5-(3-chloro-4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide
CID 24519462

Frequently Asked Questions

What is the IUPAC name of 1-(1H-indol-3-yl)-2-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone?
The IUPAC name of 1-(1H-indol-3-yl)-2-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone (CID 17454441) is 1-(1H-indol-3-yl)-2-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-(1H-indol-3-yl)-2-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone?
The canonical SMILES for 1-(1H-indol-3-yl)-2-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone is CNc1nnc(SCC(=O)c2c[nH]c3ccccc23)s1.
What is the InChIKey of 1-(1H-indol-3-yl)-2-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone?
The InChIKey is LCTNEYMJWDTRIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4OS2/c1-14-12-16-17-13(20-12)19-7-11(18)9-6-15-10-5-3-2-4-8(9)10/h2-6,15H,7H2,1H3,(H,14,16).
What are the key properties of 1-(1H-indol-3-yl)-2-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone?
1-(1H-indol-3-yl)-2-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone has a molecular weight of 304.40 g/mol, XLogP of 3.04, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1H-indol-3-yl)-2-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone is sourced from PubChem (CID 17454441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).